GENERAL INFO

Title: 000153837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1287.88629760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4111 0.4293 -0.3640 11.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7187 -157.5416 -183.3606 -38.9172 6.6136 4.3884

JOB |

Energies

Energy Value Units
SCF Done: -1287.88632953 Eh
Zero-point correction 0.414872 Eh
Thermal correction to Energy 0.439655 Eh
Thermal correction to Enthalpy 0.440599 Eh
Thermal correction to Gibbs Free Energy 0.357233 Eh
Sum of electronic and zero-point Energies -1287.471458 Eh
Sum of electronic and thermal Energies -1287.446675 Eh
Sum of electronic and thermal Enthalpies -1287.445730 Eh
Sum of electronic and thermal Free Energies -1287.529097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2751 -1.6276 -0.8684 11.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5461 -156.2282 -178.2873 -37.4860 5.0854 -10.0226

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